highlight 7 2018

Although charge separation and recombination processes have been subject to decades of study, the structural dynamics of donor/acceptor pairs and their relation to these fundamental chemical processes are poorly understood and difficult to access experimentally. Molecular dynamics simulations allow for direct insight such systems, and also permit calculation of other properties important to theories of electron transfer. For example, the figure above shows the potential of mean force between a dimethylaniline cation (DMA+) and a set of anionic aromatic acceptors as a function of the center-of-mass distance between the ions in acetonitrile. The multiple local minima observed here support the notion of multiple ion pair structures, and that other structural parameters, such as the relative orientation of the ions, may be important in properly describing these systems.

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Eric Vauthey

Physical Chemistry Department - Sciences II - University of Geneva
30, Quai Ernest Ansermet - CH-1211 Geneva 4 (Switzerland)

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